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At least 1,225 records · Page 68Linked to original sources
PubMed2005

Effective long-range attraction between protein molecules in solutions studied by small angle neutron scattering.

Small angle neutron scattering intensity distributions taken from cytochrome C and lysozyme protein solutions show a rising intensity at a very small wave vector Q, which can be interpreted in terms of the presence of a weak long-range attraction between protein molecules. This interaction has a range several times that of the diameter of the protein molecule, much greater than the range of the screened electrostatic repulsion. We show evidence that this long-range attraction is closely related to the type of anion present and ion concentration in the solution.

Animals↗
PubMed2005

Direct observation of hydrogen adsorption sites and nanocage formation in metal-organic frameworks.

The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a secondary role. Equally important, at low temperatures and high-concentration, molecules form unique interlinked high-symmetry nanoclusters with intermolecular distances as small as 3.0 Angstrom and H(2) uptake as high as 11 wt %. These results hold the key to optimizing metal-organic framework (MOF) materials for hydrogen storage applications and also suggest that MOFs can be used as templates to create artificial interlinked hydrogen nanocages with novel properties.

Journal Article↗
PubMed2006

Pressure-induced phase transitions of hydrophobically solvated block-copolymer solutions.

The structures of poly(2-(2-ethoxy)ethoxyethyl vinyl ether)-block-poly(2-methoxyethyl vinyl ether) in D2O have been investigated with small-angle neutron scattering (SANS) as a function of temperature T and pressure P. At ambient pressure, the solution underwent a two-step transition at 40 and 65 degrees C, both of which were convex-upward functions of P having a maximum around P0 approximately 150 MPa. The first transition was assigned to a microphase separation to form a bcc structure, and the second was to a macrophase separation. Pressurizing at 28 degrees C resulted in a macrophase separation with divergence at 350 MPa. At 45 degrees C, a reentrant microphase separation was observed by increasing P. Differences in the states of hydrophobic solvation in the low (P P0) are discussed based on the SANS structure factors.

Deuterium↗
PubMed2006

Dispersion relation of lipid membrane shape fluctuations by neutron spin-echo spectrometry.

We have studied the mesoscopic shape fluctuations in aligned multilamellar stacks of 1,2-dimyristoyl-sn-glycero-3-phoshatidylcholine bilayers using the neutron spin-echo technique. The corresponding in plane dispersion relation tau-1(q//) at different temperatures in the gel (ripple, Pbeta') and the fluid (Lalpha) phase of this model system has been determined. Two relaxation processes, one at about 10 ns and a second, slower process at about 100 ns can be quantified. The dispersion relation in the fluid phase is fitted to a smectic hydrodynamic theory, with a correction for finite qz resolution. We extract values for the bilayer bending rigidity kappa, the compressional modulus of the stacks B, and the effective sliding viscosity eta3. The softening of a mode which can be associated with the formation of the ripple structure is observed close to the main phase transition.

Computer Simulation↗
PubMed2004

Tetragonal CeNbO(4) at 1073 K in air and in vacuo.

The structure of the high-temperature scheelite-type polymorph of cerium niobium tetraoxide, CeNbO(4), has been determined using time-of-flight neutron powder diffraction data collected both in situ at 1073 K in air and in vacuo. In both cases, the structure was found to be tetragonal, with I4(1)/a symmetry and without any significant deviation from the stoichiometric composition.

Journal Article↗
PubMed2006

PbZn(1/3)Nb(2/3)O3 at 4.2 and 295 K.

The structure of the relaxor ferroelectric lead zinc niobium trioxide, Pb(Zn(1/3)Nb(2/3))O3, known as PZN, was determined at 4.2 and 295 K from very high resolution neutron powder diffraction data. The material is known for its extraordinary piezoelectric properties which are closely linked to the structure. Pseudo-cubic lattice parameters have led to considerable controversy over the symmetry of the structure, which was found to be rhombohedral in the space group R3m at both temperatures. Atomic coordinates have been determined for the first time. They show that, whereas the deviation of the rhombohedral angle from 90 degrees approaches zero at 295 K, the atomic coordinates do not approach typical cubic positions and hence the polarization remains high.

Journal Article↗
PubMed2000

The tetragonal phase of Na(0.5)Bi(0.5)TiO3--a new variant of the perovskite structure

The structure of the tetragonal phase of the A-site-substituted perovskite sodium bismuth titanate, Na(0.5)Bi(0.5)TiO3, has been determined by neutron powder diffraction at 698 K. The structure was refined in space group P4bm with a (= b) = 5.5191 (1), c = 3.9085 (1) A, V= 119.055 (5) A3, Z = 2 and Dx = 5.91 Mg m(-3). The structure exhibits an unusual combination of in-phase (a0a0c+) tilts and antiparallel cation displacements along the polar c axis, which results in a new variant of the perovskite structure.

Journal Article↗
PubMed2003

(3 + 1)-dimensional structure refinement of the fresnoite framework-structure type compound Ba(2)TiGe(2)O(8).

The incommensurately modulated structure of the fresnoite framework-structure type compound Ba(2)TiGe(2)O(8) has been solved using a (3 + 1)-dimensional superspace approach. The structure is orthorhombic and adopts the superspace group Cmm2(0,beta,1/2)s00 with beta approximately 0.635 at room temperature. The refinement was based on neutron powder diffraction data obtained from a powdered single crystal grown by Czochralski pulling. The modulation parameters that were obtained support the idea that frozen-in rigid-unit modes cause the modulation. The modulation is mainly manifested by positional displacements of O atoms. Barium ions are either eightfold, ninefold or tenfold coordinated in the one-dimensional modulated structure. A significant improvement of the bond-valence sum for both barium positions is achieved by the introduction of the positional modulation. This finding strongly suggests that underbonded barium positions are critically involved in provoking the incommensurate modulation in Ba(2)TiGe(2)O(8).

Journal Article↗
PubMed2004

Structure of a high-pressure phase of vanadium pentoxide, beta-V2O5.

A high-pressure phase of vanadium pentoxide, denoted beta-V2O5, has been prepared at P = 6.0 GPa and T = 1073 K. The crystal structure of beta-V2O5 has been studied by X-ray and neutron powder diffraction, and high-resolution transmission electron microscopy. The V atoms are six-coordinated within distorted VO6 octahedra. The structure is built up of quadruple units of edge-sharing VO6 octahedra linked by sharing edges along [010] and mutually connected by sharing corners along [001]. This arrangement forms layers of V4O10 composition in planes parallel to (100). The layers are mutually held together by weak forces. beta-V2O5 is metastable and transforms to alpha-V2O5 at 643-653 K under ambient pressure. Structural relationships between beta- and alpha-V2O5, and between beta-V2O5 and B-Ta2O5-type structures are discussed. The high-pressure beta-V2O5 layer structure can be considered as the parent of a new series of vanadium oxide bronzes with cations intercalated between the layers.

Journal Article↗
PubMed2004

The compression mechanism of CrF3.

The structure of CrF3 has been studied in the pressure range from ambient to 9.12 GPa by time-of-flight neutron powder diffraction. Rietveld refinements of the crystal structure were performed in the space group R3 c for all the recorded data sets. It was found that volume reduction is achieved through rotation of the CrF6 octahedra and that the Cr-F-Cr bond angle decreases from 144.80 (7) to 133.9 (4) degrees within the investigated pressure range. Furthermore, a small octahedral strain was found to develop during compression. The octahedral strain reflects an elongation of the CrF6 octahedra along the c-axis direction. The zero-pressure bulk modulus Bo and its pressure derivative Bo' were determined to be Bo = 29.2 (4) GPa and Bo' = 10.1 (3).

Journal Article↗
PubMed2005

Determination of the low-temperature structure of hexamethylbenzene.

The low-temperature structure of hexamethylbenzene has been determined from neutron powder diffraction data and found to differ from the room-temperature phase predominantly by a translation of molecular planes to a form a cubic close-packed type structure. By performing measurements as a function of temperature, the role of thermally induced agitation of the molecular units in the first-order phase transition is clearly demonstrated.

Journal Article↗
PubMed2006

The low-temperature phase III structure and phase transition behaviour of cyclohexanone.

The crystal structure of phase III of perdeuterocyclohexanone, C(6)D(10)O, has been determined at 5 K using high-resolution neutron powder diffraction. Below its melting point of 245 K cyclohexanone forms a plastic crystal in the space group Fm3m. On cooling below 225 K the crystal transforms to the monoclinic phase III structure in the space group P2(1)/n. The orthorhombic phase II structure exists under high pressure, but the triple point for all three phases is close to atmospheric pressure. Details of the phase II structure are also reported at 4.8 kbar (273 K) and ambient pressure. The phase behaviour of the compound and isotope effects are discussed.

Journal Article↗
PubMed2006

Structures and phase transitions in the ordered double perovskites Ba2BiIIIBiVO6 and Ba2BiIIISbVO6.

High-resolution neutron powder diffraction has been used to investigate the structures and phase transitions in the double perovskites Ba(2)Bi(3+)Bi(5+)O(6) (dibarium dibismuth hexaoxide) and Ba(2)BiSbO(6) (dibarium bismuth antimony hexaoxide) in the temperature ranges 4.2-973 and 4.2-625 K, respectively. The charge-ordered bismuthate adopts four structures in the temperature range - monoclinic in P2(1)/n, monoclinic in I2/m, rhombohedral in R3, and finally cubic in Fm3m. The low-temperature monoclinic structure has been determined for the first time. The transitions from P2(1)/n to I2/m, at 132 K, and R3 to Fm3m, at 820 K, are tricritical in nature; the transition from I2/m to R3 at ca 430 K is discontinuous. The behaviour of Ba(2)BiSbO(6) is very similar, except that the transition temperatures are lower - 250 K for I2/m to R3 and 515 K for R3 to Fm3m - and the low-temperature structure is not formed at all. The R3 to Fm3m transition in this compound is closer to second order in nature, although there is evidence for some contribution from higher-order terms.

Journal Article↗
PubMed2006

On the compression mechanism of FeF3.

The structure of FeF3, iron trifluoride, has been studied in the pressure range from ambient to 8.28 GPa by time-of-flight neutron powder diffraction. No structural phase transitions were found within the investigated pressure range, and least-squares refinements of the crystal structures were performed in the space group R3c for all recorded data sets. It was found that volume reduction is achieved through rotation of the FeF6 octahedra, and the Fe-F-Fe bond angle decreases from 152.5 (2) to 134.8 (3) degrees within the investigated pressure range. A small octahedral strain was found to develop during compression, which reflects an elongation of the FeF6 octahedra along the c axis. The zero-pressure bulk modulus Bo and its pressure derivative B'o were determined to be 14 (1) GPa and 12 (1), respectively.

Journal Article↗
PubMed1999

Crystal structure of moganite-type phosphorus oxynitride: relationship to other twinned-quartz-based structures.

The structure of moganite-type phosphorus oxynitride quenched from high-pressure high-temperature conditions has been refined using neutron powder diffraction data. This moganite-type structure, space group I2/a, Z = 12, is slightly less distorted with respect to the Imab aristotype than is moganite (a monoclinic form of silica). A close topological relationship has been identified between the moganite-type and orthorhombic BeH(2) structures indicating that SiO(2), PON and BeH(2) all adopt structures belonging to the twinned-quartz-based group. This group represents another possible structure type for systems composed of corner-sharing AX(4) tetrahedra. Structures of this group are obvious candidates for intermediate phases between the cristobalite and quartz types.

Journal Article↗
PubMed2003

A new neutron single-crystal diffractometer dedicated for biological macromolecules (BIX-4).

A new neutron single-crystal diffractometer (BIX-4) has been constructed at 1G-B port of JRR-3M in JAERI. Since at 1G-B port another diffractometer for biology, BIX-3, and a high-resolution powder diffractometer (HRPD) coexist, the monochromator house needed to be reconstructed. The main architecture of BIX-4 is based on that of BIX-3. BIX-4 uses an elastically-bent perfect-Si crystal monochromator and neutron imaging plates as BIX-3. In addition, several optimizations of the monochromator and modifications from previous BIX-3 are carried out. The final gain of the neutron intensity at the detector position is estimated to be 2.5 times larger than previous BIX-3. That higher performance increases the opportunities to apply neutron crystallography to biological macromolecules which give only weak reflections and/or small crystals.

Biopolymers↗
PubMed2006

Synthesis, capillary crystallization and preliminary joint X-ray and neutron crystallographic study of Z-DNA without polyamine at low pH.

In order to crystallographically study the hydration of the major groove (convex surface) of Z-DNA, the oligonucleotide d(CGCGCG) has been synthesized. Single crystals were grown by vapor diffusion using the hanging-drop and sitting-drop methods for X-ray studies and by batch crystallization and evaporation within silicon tubes for neutron studies. Hexagonal crystals were obtained without the use of duplex-stabilizing polyamines and at an acid pH. X-ray data collected at room temperature (1.5 angstroms resolution; unit-cell parameters a = 17.90, b = 30.59, c = 44.61 angstroms) and at 100 K (1 angstroms resolution; a = 17.99, b = 30.98, c = 44.07 angstroms) and neutron data collected at room temperature (1.6 angstroms resolution; a = 18.00, b = 31.16, c = 44.88 angstroms) indicate that the DNA is in the Z-form packing in space group P2(1)2(1)2(1).

Crystallization↗
PubMed2005

Short hydrogen bonds in proteins.

Short hydrogen bonds are present in many chemical and biological systems. It is well known that these short hydrogen bonds are found in the active site of enzymes and aid enzyme catalysis. This study aims to systematically characterize all short hydrogen bonds from a nonredundant dataset of protein structures. The study has revealed that short hydrogen bonds are commonly found in proteins and are widely present in different regions of the protein chain, such as the backbone or side chain, and in different secondary structural regions such as helices, strands and turns. The frequency of occurrence of donors and acceptors from the charged side chains as well as from the neutral backbone atoms is equally high. This suggests that short hydrogen bonds in proteins occur either due to increased strength or due to geometrical constraints and this has been illustrated from several examples.

Amino Acid Sequence↗